N-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

• ChemBase编号: 223881
• 分子式: C21H26N2O7S
• 平均质量: 450.50534
• 单一同位素质量: 450.14607218
• SMILES: c1(S(=O)(=O)NCc2cc(c(cc2)OC)OC)c2c(c(c3c1CCN(C3)C)OC)OCO2
• Canonical SMILES: COc1cc(ccc1OC)CNS(=O)(=O)c1c2CCN(Cc2c(c2c1OCO2)OC)C
• InChI: InChI=1S/C21H26N2O7S/c1-23-8-7-14-15(11-23)18(28-4)19-20(30-12-29-19)21(14)31(24,25)22-10-13-5-6-16(26-2)17(9-13)27-3/h5-6,9,22H,7-8,10-12H2,1-4H3
• InChIKey: GRKNNAYAGNUFKQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-6-methyl-2H,5H,6H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide
• IUPAC传统名: N-[(3,4-dimethoxyphenyl)methyl]-4-methoxy-6-methyl-2H,5H,7H,8H-[1,3]dioxolo[4,5-g]isoquinoline-9-sulfonamide

登记号

• PubChem SID: 164279791
• PubChem CID: 49652563

理论计算性质

• Acid pKa: 9.740512
• 质子受体: 8
• 质子供体: 1
• LogD (pH = 5.5): 1.1201981
• LogD (pH = 7.4): 1.6439176
• Log P: 1.6589307
• 摩尔折射率: 114.734 cm^3
• 极化性: 45.218758 Å^3
• 极化表面积: 95.56 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

产品相关信息

• 分类: Derivatives & analogs of Natural Compounds